CID 218743

Brn 1687963

Structural Information

Molecular Formula
C11H17ClN2O4S2
SMILES
C1=CC(=NC=C1Cl)OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C11H17ClN2O4S2/c12-10-3-4-11(14-9-10)18-7-2-1-5-13-6-8-19-20(15,16)17/h3-4,9,13H,1-2,5-8H2,(H,15,16,17)
InChIKey
FQGLMGYMTSCAPM-UHFFFAOYSA-N
Compound name
5-chloro-2-[4-(2-sulfosulfanylethylamino)butoxy]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.03183 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.03911 169.6
[M+Na]+ 363.02105 176.1
[M-H]- 339.02455 169.9
[M+NH4]+ 358.06565 182.2
[M+K]+ 378.99499 169.5
[M+H-H2O]+ 323.02909 163.5
[M+HCOO]- 385.03003 176.0
[M+CH3COO]- 399.04568 202.4
[M+Na-2H]- 361.00650 172.0
[M]+ 340.03128 176.4
[M]- 340.03238 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.